2-sulfanylidene-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridine-3-carboxamide

C12H10F3N3OS2 — CID 71993346

IUPAC2-sulfanylidene-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridine-3-carboxamide
SMILESO=C(NCCc1nc(C(F)(F)F)cs1)c1ccc[nH]c1=S
InChIInChI=1S/C12H10F3N3OS2/c13-12(14,15)8-6-21-9(18-8)3-5-16-10(19)7-2-1-4-17-11(7)20/h1-2,4,6H,3,5H2,(H,16,19)(H,17,20)
InChIKeyHIMSRKFQDNKZJP-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.19
Rot. Bonds4

About 2-sulfanylidene-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridine-3-carboxamide

2-sulfanylidene-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridine-3-carboxamide (PubChem CID 71993346) has the molecular formula C12H10F3N3OS2 and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-sulfanylidene-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name2-sulfanylidene-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridine-3-carboxamide
PubChem CID71993346
Molecular FormulaC12H10F3N3OS2
Molecular Weight333.36 g/mol
Exact Mass333.02
IUPAC Name2-sulfanylidene-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridine-3-carboxamide
SMILESO=C(NCCc1nc(C(F)(F)F)cs1)c1ccc[nH]c1=S
InChIInChI=1S/C12H10F3N3OS2/c13-12(14,15)8-6-21-9(18-8)3-5-16-10(19)7-2-1-4-17-11(7)20/h1-2,4,6H,3,5H2,(H,16,19)(H,17,20)
InChIKeyHIMSRKFQDNKZJP-UHFFFAOYSA-N
XLogP3.19
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridine-3-carboxamide?
The IUPAC name of 2-sulfanylidene-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridine-3-carboxamide (CID 71993346) is 2-sulfanylidene-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for 2-sulfanylidene-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for 2-sulfanylidene-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridine-3-carboxamide is O=C(NCCc1nc(C(F)(F)F)cs1)c1ccc[nH]c1=S.
What is the InChIKey of 2-sulfanylidene-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridine-3-carboxamide?
The InChIKey is HIMSRKFQDNKZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS2/c13-12(14,15)8-6-21-9(18-8)3-5-16-10(19)7-2-1-4-17-11(7)20/h1-2,4,6H,3,5H2,(H,16,19)(H,17,20).
What are the key properties of 2-sulfanylidene-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridine-3-carboxamide?
2-sulfanylidene-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridine-3-carboxamide has a molecular weight of 333.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 71993346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).